GD014746

Name:

None

Formula:

C50H63O67N4S9

Smiles:

CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](C(=O)[O-])O[C@H](O[C@@H]3[C@H](COS(=O)(=O)[O-])O[C@H](O[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5[C@@H]6CO[C@H](O6)[C@H](NS(=O)(=O)[O-])[C@H]5O)O[C@H]4C(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]4OC(C(=O)[O-])=C[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(O)O1.O=S(=O)([O-])NC1C2OCC(O2)C(O)C1O.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

CC(=O)NC1C(OC2C(C(=O)O)OC(OC3OC(O)C(OC4C(O)OC(O)OC4C(=O)O)OC3O)C(O)C2O)OC(CO)C(OC2OC(C(=O)O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O

Other Identifiers

• CHEMBL1276259
• CHEMBL1276260

AD00426

Formula: HO4S

Smiles:

O=S(=O)([O-])O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.0
AlogP:	-1.0	Num_rotatable_bonds:	0
MolWt:	97.07	Num_heavy_atoms:	5
TPSA:	77.43	NumAromaticRings:	0

AD00581

Formula: CH3O4S

Smiles:

COS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.91	Num_rotatable_bonds:	1
MolWt:	111.1	Num_heavy_atoms:	6
TPSA:	66.43	NumAromaticRings:	0

AD00924

Formula: H2O3NS

Smiles:

NS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-1.59	Num_rotatable_bonds:	0
MolWt:	96.09	Num_heavy_atoms:	5
TPSA:	83.22	NumAromaticRings:	0

AD06212

Formula: C6H10O7NS

Smiles:

O=S(=O)([O-])NC1C2OCC(O2)C(O)C1O

HBA:	8	RingCount:	2
HBD:	3	FractionCSP3:	1.0
AlogP:	-3.12	Num_rotatable_bonds:	2
MolWt:	240.21	Num_heavy_atoms:	15
TPSA:	128.15	NumAromaticRings:	0

AD10804

Formula: C6H6O9S

Smiles:

O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(O)O1

HBA:	9	RingCount:	1
HBD:	2	FractionCSP3:	0.5
AlogP:	-3.82	Num_rotatable_bonds:	3
MolWt:	254.17	Num_heavy_atoms:	16
TPSA:	156.25	NumAromaticRings:	0